Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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PARAGUANAJUATITE
1, t-tetradymite, f-guanajuatite, g-paraguanajuatite
Bi(2)(Se,S)(3)
Hexagonal R 3(-)m Z = 3
R3(-)m
29 .3 .1900
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystall Structures, 2, 29
Ref.Composition & Lattice:
Author (1989)
* Mineral. Journal, 74, 947
Reserv:
The coordinates of atoms are considered to equel to those
of tetradymite. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.125 alpha = 90.0
b = 4.125 beta = 90.0
c = 28.56 gamma = 120.0
Unit cell volume (cub. angs.) = 420.86
Molar volume ( cub.cm/mol.) = 84.5
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.0 Se = 0.5 , S = 0.5
2 0.0 0.0 0.392 0.0 Bi = 1.00
3 0.0 0.0 0.788 0.0 Se = 0.5 , S = 0.5
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.0 0.0 0.392
3 3 0.0 0.0 0.788
4 1 0.6667 0.3333 0.3333
5 1 0.3333 0.6667 0.6667
6 2 0.6667 0.3333 0.7253
7 2 0.3333 0.6667 0.0587
8 3 0.6667 0.3333 0.1213
9 3 0.3333 0.6667 0.4547
10 2 0.0 0.0 0.608
11 3 0.0 0.0 0.212
12 2 0.3333 0.6667 0.2747
13 2 0.6667 0.3333 0.9413
14 3 0.3333 0.6667 0.8787
15 3 0.6667 0.3333 0.5453
X-ray density (g/cm cub.) = 6.92
MU (1/cm) = 1365.765 Mass attenuation coefficient (cm**2/g) = 197.472
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Se ,S 4.632 12
4.125 1
4.125 1
4.125 1
4.125 1
4.125 1
4.125 1
4.2047 3
4.2047 3
4.2047 3
4.2047 3
4.2047 3
4.2047 3
2 Bi 3.756 6
2.9119 1
2.912 1
2.912 1
2.979 3
2.979 3
2.979 3
3 Se ,S 4.632 12
4.125 3
4.125 3
4.125 3
4.125 3
4.125 3
4.125 3
4.2049 1
4.2049 1
4.2049 1
3.5182 3
3.5182 3
3.5182 3
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 0 0 3 4.641 9.282 0.053 302.51 2 184.2 11593.3
2 0 0 6 9.313 18.626 0.105 73.45 2 214.6 3819.0
3 1 0 1 12.551 25.101 0.141 39.49 6 236.2 7460.9
4 1 0 -2 12.842 25.684 0.144 37.62 6 40.7 210.7
5 1 0 4 13.952 27.904 0.157 31.57 6 245.6 6451.0
6 0 0 9 14.048 28.096 0.158 31.11 2 244.5 2100.0
7 1 0 -5 14.733 29.467 0.165 28.11 6 569.2 30842.8
8 1 0 7 16.654 33.308 0.186 21.58 6 72.3 382.6
9 1 0 -8 17.76 35.521 0.198 18.76 6 277.4 4892.1
10 0 0 12 18.884 37.767 0.21 16.39 2 161.7 484.1
11 1 0 10 20.2 40.401 0.224 14.12 6 466.4 10405.8
12 1 0 -11 21.516 43.031 0.238 12.26 6 141.4 830.5
13 1 1 0 21.93 43.859 0.242 11.75 6 529.3 11148.2
14 1 1 3 22.466 44.932 0.248 11.12 12 149.7 1688.0
15 0 0 15 23.863 47.727 0.263 9.7 2 358.3 1406.7
16 1 1 6 24.018 48.036 0.264 9.56 12 180.1 2102.4
17 1 0 13 24.306 48.612 0.267 9.31 6 351.5 3894.9
18 2 0 -1 25.6 51.2 0.28 8.27 6 204.0 1166.4
19 2 0 2 25.76 51.52 0.282 8.15 6 37.0 37.9
20 1 0 -14 25.774 51.547 0.282 8.14 6 208.2 1195.8
21 2 0 -4 26.394 52.787 0.289 7.72 6 215.3 1211.4
22 1 1 9 26.45 52.901 0.289 7.68 12 216.1 2428.5
23 2 0 5 26.862 53.723 0.293 7.41 6 476.4 5699.0
24 2 0 -7 28.084 56.167 0.306 6.7 6 59.9 81.4
25 2 0 8 28.83 57.66 0.313 6.31 6 239.6 1227.5
26 1 0 16 28.842 57.685 0.313 6.31 6 72.9 113.7
27 0 0 18 29.043 58.087 0.315 6.21 2 403.6 1142.0
28 1 1 12 29.617 59.233 0.321 5.94 12 139.1 779.0
29 1 0 -17 30.442 60.885 0.329 5.59 6 198.9 748.7
30 2 0 -10 30.573 61.146 0.33 5.53 6 404.6 3069.5
31 2 0 11 31.563 63.127 0.34 5.16 6 124.4 270.6
32 1 1 15 33.407 66.815 0.357 4.56 12 316.3 3092.9
33 2 0 -13 33.765 67.531 0.361 4.46 6 311.4 1466.0
34 1 0 19 33.777 67.553 0.361 4.46 6 173.8 456.4
35 0 0 21 34.498 68.997 0.368 4.27 2 3.4 0.1
36 2 1 1 34.828 69.657 0.371 4.19 12 183.0 949.8
37 2 1 -2 34.962 69.923 0.372 4.15 12 33.6 31.8
38 2 0 14 34.973 69.946 0.372 4.15 6 187.8 495.7
39 2 1 4 35.492 70.985 0.377 4.03 12 193.8 1025.5
40 1 0 -20 35.515 71.029 0.377 4.03 6 216.5 639.0
41 2 1 -5 35.888 71.776 0.381 3.94 12 425.0 4825.2
42 2 1 7 36.935 73.87 0.39 3.73 12 53.4 72.0
43 2 1 -8 37.584 75.168 0.396 3.61 12 215.5 1137.0
44 2 0 -16 37.595 75.19 0.396 3.61 6 65.5 52.4
45 1 1 18 37.771 75.542 0.398 3.58 12 362.8 3194.0
46 2 0 17 39.009 78.018 0.409 3.39 6 179.6 370.1
47 2 1 10 39.126 78.252 0.41 3.37 12 365.0 3043.2
48 1 0 22 39.147 78.295 0.41 3.37 6 215.8 531.4
49 2 1 -11 40.017 80.034 0.417 3.25 12 112.8 280.4
50 3 0 0 40.306 80.612 0.42 3.22 6 419.0 1913.6
51 0 0 24 40.338 80.676 0.42 3.21 2 140.0 71.1
52 3 0 -3 40.686 81.371 0.423 3.17 6 120.3 155.7
53 3 0 3 40.686 81.371 0.423 3.17 6 120.4 155.8
54 1 0 -23 41.051 82.102 0.426 3.13 6 391.0 1622.6
55 3 0 -6 41.821 83.641 0.433 3.05 6 146.3 221.6
56 3 0 6 41.821 83.641 0.433 3.05 6 146.3 221.6
57 2 1 13 42.037 84.075 0.435 3.03 12 283.4 1651.5
58 2 0 -19 42.048 84.096 0.435 3.03 6 159.1 260.0
59 1 1 21 42.721 85.442 0.44 2.98 12 2.9 0.2
60 2 1 -14 43.167 86.333 0.444 2.94 12 172.2 590.7
61 2 0 20 43.678 87.356 0.448 2.91 6 197.6 384.4
62 3 0 -9 43.702 87.405 0.448 2.9 6 178.7 314.2
63 3 0 9 43.702 87.405 0.448 2.9 6 178.7 314.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 0 0 3 4.641 9.282 9.52 11593.3 37.6 38.1 5.6
2 0 0 6 9.313 18.626 4.76 3819.0 12.4 12.5 5.6
3 1 0 1 12.551 25.101 3.54473 7460.9 24.2 24.3 5.6
4 1 0 4 13.952 27.904 3.19479 6451.0 20.9 20.9 5.6
5 0 0 9 14.048 28.096 3.17333 2100.0 6.8 6.8 5.6
6 1 0 5 14.733 29.467 3.02879 30842.8 100.0 100.0 5.6
7 1 0 7 16.654 33.308 2.6877 382.6 1.2 1.2 5.6
8 1 0 8 17.76 35.521 2.5252 4892.1 15.9 15.8 5.7
9 0 0 12 18.884 37.767 2.38 484.1 1.6 1.6 5.7
10 1 0 10 20.2 40.401 2.23074 10405.8 33.7 33.4 5.7
11 1 0 11 21.516 43.031 2.10025 830.5 2.7 2.7 5.7
12 1 1 0 21.93 43.859 2.0625 11148.2 36.1 35.7 5.7
13 1 1 3 22.466 44.932 2.01574 1688.0 5.5 5.4 5.7
14 0 0 15 23.863 47.727 1.904 1406.7 4.6 4.5 5.7
15 1 1 6 24.018 48.036 1.89248 2102.4 6.8 6.7 5.7
16 1 0 13 24.306 48.612 1.87137 3894.9 12.6 12.4 5.7
17 2 0 1 25.6 51.2 1.78269 1166.4 3.8 3.7 5.8
18 1 0 14 25.774 51.547 1.7715 1233.7 4.0 3.9 5.8
19 2 0 4 26.394 52.787 1.73278 1211.4 3.9 3.8 5.8
20 1 1 9 26.45 52.901 1.72933 2428.5 7.9 7.7 5.8
21 2 0 5 26.862 53.723 1.70477 5699.0 18.5 18.0 5.8
22 2 0 8 28.83 57.66 1.59739 1341.2 4.3 4.2 5.8
23 0 0 18 29.043 58.087 1.58667 1142.0 3.7 3.6 5.8
24 1 1 12 29.617 59.233 1.55866 779.0 2.5 2.4 5.8
25 1 0 17 30.442 60.885 1.52028 748.7 2.4 2.3 5.8
26 2 0 10 30.573 61.146 1.51439 3069.5 10.0 9.6 5.8
27 1 1 15 33.407 66.815 1.39901 3092.9 10.0 9.6 5.9
28 2 0 13 33.765 67.531 1.38591 1922.4 6.2 6.0 5.9
29 2 1 1 34.828 69.657 1.34872 949.8 3.1 2.9 5.9
30 2 0 14 34.973 69.946 1.34385 527.5 1.7 1.6 5.9
31 2 1 4 35.492 70.985 1.32671 1664.4 5.4 5.1 5.9
32 2 1 5 35.888 71.776 1.31401 4825.2 15.6 14.8 5.9
33 2 1 8 37.584 75.168 1.26291 1189.4 3.9 3.6 6.0
34 1 1 18 37.771 75.542 1.25759 3194.0 10.4 9.7 6.0
35 2 0 17 39.009 78.018 1.22375 370.1 1.2 1.1 6.0
36 2 1 10 39.126 78.252 1.22068 3574.6 11.6 10.8 6.0
37 3 0 0 40.306 80.612 1.19078 1913.6 6.2 5.8 6.1
38 3 0 3 40.686 81.371 1.18158 311.4 1.0 0.9 6.1
39 1 0 23 41.051 82.102 1.1729 1622.6 5.3 4.9 6.1
40 3 0 6 41.821 83.641 1.15519 443.2 1.4 1.3 6.1
41 2 1 13 42.037 84.075 1.15033 1911.5 6.2 5.7 6.1
42 2 1 14 43.167 86.333 1.12594 590.7 1.9 1.8 6.1
43 2 0 20 43.678 87.356 1.11537 1012.9 3.3 3.0 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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